[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate

C15H20N2O4S — CID 58645367

IUPAC[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1CC[C@@H]2c3cccc4c3N(CCNC4)C[C@H]12
InChIInChI=1S/C15H20N2O4S/c18-22(19,20)21-14-5-4-11-12-3-1-2-10-8-16-6-7-17(15(10)12)9-13(11)14/h1-3,11,13-14,16H,4-9H2,(H,18,19,20)/t11-,13+,14?/m1/s1
InChIKeyWEQYXMUOCROZII-LXKBMQFRSA-N
MW324.40 g/mol
LogP1.29
Rot. Bonds2

About [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate

[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate (PubChem CID 58645367) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate
PubChem CID58645367
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1CC[C@@H]2c3cccc4c3N(CCNC4)C[C@H]12
InChIInChI=1S/C15H20N2O4S/c18-22(19,20)21-14-5-4-11-12-3-1-2-10-8-16-6-7-17(15(10)12)9-13(11)14/h1-3,11,13-14,16H,4-9H2,(H,18,19,20)/t11-,13+,14?/m1/s1
InChIKeyWEQYXMUOCROZII-LXKBMQFRSA-N
XLogP1.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(12S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
CID 132502238
(8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 10149473
(2S,8R)-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(18),15(19),16-triene
CID 16736934
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene;ethane
CID 90724531
4-cyclobutyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364424
(11R,16S)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 137458700
(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364458
7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-2-yl hydrogen sulfate
CID 11566033
(4S)-4-(trifluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 118364510
(2S,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055320
(11R,13R,15R)-13-methyl-7,10-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
CID 23652290
cyclopropyl(1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-4-yl)methanone
CID 73388469

Frequently Asked Questions

What is the IUPAC name of [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate?
The IUPAC name of [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate (CID 58645367) is [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate.
What is the SMILES notation for [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate?
The canonical SMILES for [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate is O=S(=O)(O)OC1CC[C@@H]2c3cccc4c3N(CCNC4)C[C@H]12.
What is the InChIKey of [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate?
The InChIKey is WEQYXMUOCROZII-LXKBMQFRSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-22(19,20)21-14-5-4-11-12-3-1-2-10-8-16-6-7-17(15(10)12)9-13(11)14/h1-3,11,13-14,16H,4-9H2,(H,18,19,20)/t11-,13+,14?/m1/s1.
What are the key properties of [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate?
[(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate has a molecular weight of 324.40 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-trien-13-yl] hydrogen sulfate is sourced from PubChem (CID 58645367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).